vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 05:02:35 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.63 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.314 0.597 0.613- 39 1.62 94 1.62 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.843 0.538- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.661 0.654- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.964 0.391 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.612 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.66 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.187 0.552- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.351 0.441 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.149 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.234 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.369 0.687 0.559- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.944 0.592- 3 1.63 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.871 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.928 0.545 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.202 0.557- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.431 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.664 0.105 0.653- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.720 0.588- 28 1.66 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.881 0.980 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.909 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.668 0.584 0.666- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.672- 117 0.96 10 1.62 95 0.556 0.345 0.699- 30 1.61 31 1.64 96 0.540 0.278 0.586- 110 0.98 30 1.65 97 0.837 0.786 0.700- 112 0.97 24 1.64 98 0.121 0.369 0.672- 113 0.98 29 1.63 99 0.156 0.649 0.622- 114 0.98 10 1.63 100 0.742 0.453 0.764- 115 0.97 31 1.66 101 0.504 0.574 0.765- 116 0.97 31 1.66 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.611 0.234 0.563- 96 0.98 111 0.079 0.016 0.619- 45 0.98 112 0.774 0.863 0.698- 97 0.97 113 0.148 0.273 0.674- 98 0.98 114 0.107 0.618 0.656- 99 0.98 115 0.816 0.520 0.766- 100 0.97 116 0.539 0.571 0.804- 101 0.97 117 0.368 0.662 0.705- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.302326500 0.089216310 0.609133400 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341544870 0.348825600 0.537020820 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.313810020 0.596729740 0.613320910 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339290980 0.842502150 0.538494440 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.809618320 0.124914130 0.617899670 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832689700 0.354381780 0.536175600 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813774560 0.661006190 0.654066490 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834836510 0.856811590 0.545572420 0.963522730 0.390535990 0.650792610 0.539515370 0.223546230 0.653162520 0.611982020 0.494599980 0.721316510 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304372730 0.187184080 0.552117740 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.350783080 0.440786220 0.595042330 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192774490 0.405589990 0.514214850 0.261885800 0.073200270 0.356510000 0.149374310 0.073470930 0.636736000 0.008559350 0.147641230 0.336342060 0.895692770 0.233502210 0.658496700 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.368532090 0.687140420 0.558814840 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373056170 0.943870230 0.592054460 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180687640 0.871091440 0.519940120 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927527940 0.544710150 0.678152720 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.779629200 0.202437060 0.556805210 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915787170 0.431040640 0.586181840 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700791840 0.437717600 0.514599100 0.753356380 0.100451130 0.360046030 0.664359590 0.105491400 0.653089800 0.502812360 0.188906410 0.338139770 0.390527470 0.152226610 0.662829800 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823844270 0.720077130 0.587514980 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880684030 0.980142870 0.594708970 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687834050 0.908524420 0.519443220 0.770772090 0.624976230 0.359995680 0.667570530 0.584034190 0.665856750 0.514737690 0.684396840 0.334435130 0.401731280 0.616408080 0.671606200 0.556069490 0.345040790 0.699172630 0.539962020 0.278292100 0.586441880 0.837489990 0.786042120 0.699993100 0.120561280 0.369178080 0.672407260 0.155869700 0.648916810 0.622246840 0.741711080 0.453060930 0.764144380 0.504043960 0.573961030 0.765201990 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.611295460 0.233764450 0.563200380 0.079262150 0.016326840 0.618657970 0.774224560 0.862916980 0.697856030 0.148137850 0.272559770 0.673740650 0.107424980 0.618405860 0.656454400 0.815549620 0.520160290 0.766404680 0.538648290 0.570956270 0.804036290 0.368067300 0.661954160 0.705285950 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 59 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30232650 0.08921631 0.60913340 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34154487 0.34882560 0.53702082 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31381002 0.59672974 0.61332091 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33929098 0.84250215 0.53849444 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.80961832 0.12491413 0.61789967 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83268970 0.35438178 0.53617560 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81377456 0.66100619 0.65406649 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83483651 0.85681159 0.54557242 0.96352273 0.39053599 0.65079261 0.53951537 0.22354623 0.65316252 0.61198202 0.49459998 0.72131651 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30437273 0.18718408 0.55211774 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35078308 0.44078622 0.59504233 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19277449 0.40558999 0.51421485 0.26188580 0.07320027 0.35651000 0.14937431 0.07347093 0.63673600 0.00855935 0.14764123 0.33634206 0.89569277 0.23350221 0.65849670 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36853209 0.68714042 0.55881484 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37305617 0.94387023 0.59205446 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18068764 0.87109144 0.51994012 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92752794 0.54471015 0.67815272 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.77962920 0.20243706 0.55680521 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91578717 0.43104064 0.58618184 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70079184 0.43771760 0.51459910 0.75335638 0.10045113 0.36004603 0.66435959 0.10549140 0.65308980 0.50281236 0.18890641 0.33813977 0.39052747 0.15222661 0.66282980 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82384427 0.72007713 0.58751498 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88068403 0.98014287 0.59470897 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68783405 0.90852442 0.51944322 0.77077209 0.62497623 0.35999568 0.66757053 0.58403419 0.66585675 0.51473769 0.68439684 0.33443513 0.40173128 0.61640808 0.67160620 0.55606949 0.34504079 0.69917263 0.53996202 0.27829210 0.58644188 0.83748999 0.78604212 0.69999310 0.12056128 0.36917808 0.67240726 0.15586970 0.64891681 0.62224684 0.74171108 0.45306093 0.76414438 0.50404396 0.57396103 0.76520199 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61129546 0.23376445 0.56320038 0.07926215 0.01632684 0.61865797 0.77422456 0.86291698 0.69785603 0.14813785 0.27255977 0.67374065 0.10742498 0.61840586 0.65645440 0.81554962 0.52016029 0.76640468 0.53864829 0.57095627 0.80403629 0.36806730 0.66195416 0.70528595 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94596616 0.86935227 14.27058237 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32812251 3.39906827 12.58115192 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.05786525 5.81472554 14.36868602 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30615988 8.20961055 12.61567542 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.88917999 1.21720326 14.47595574 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11399490 3.45320947 12.56135038 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92967972 6.44105584 15.32326043 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13491410 8.34904631 12.78149607 9.38887381 3.80550766 15.24656101 5.25721041 2.17830600 15.30208251 5.96334864 4.81954048 16.89877237 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96590528 1.82398157 12.93483774 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.41814258 4.29516198 13.94046129 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87845632 3.95219865 12.04686096 2.55189904 0.71328685 8.35220220 1.45555108 0.71592425 14.91724725 0.08340505 1.43866339 7.87971415 8.72791697 2.27532025 15.42704997 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59109462 6.69571614 13.09173525 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63517870 9.19737356 13.87046243 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76067818 8.48819374 12.18099075 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03812906 5.30783001 15.88754492 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.59695641 1.97261149 13.04465428 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92372324 4.20019793 13.73288057 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82873994 4.26526036 12.05586304 7.34094564 0.97882796 8.43504318 6.47373244 1.02794196 15.30037885 4.89956454 1.84076451 7.92183033 3.80542464 1.48334480 15.52856445 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02780220 7.01666198 13.76411295 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.58166701 9.55082577 13.93265144 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70247509 8.85295268 12.16934954 7.51064989 6.08996838 8.43386359 6.50502087 5.69101604 15.59947886 5.01576877 6.66898182 7.83503921 3.91459815 6.00647758 15.73417514 5.41851905 3.36218787 16.37999264 5.26156271 2.71176728 13.73897270 8.16077046 7.65944595 16.39921435 1.17478769 3.59738935 15.75294212 1.51884424 6.32325305 14.57779985 7.22747011 4.41477068 17.90213001 4.91156564 5.59285994 17.92690736 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.95665858 2.27787561 13.19447828 0.77235575 0.15909395 14.49372095 7.54429186 8.40853919 16.34914776 1.44350261 2.65590962 15.78418035 1.04678338 6.02594459 15.37920362 7.94697647 5.06860832 17.95508359 5.24876131 5.56358060 18.83670491 3.58656555 6.45029316 16.52321355 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236589E+04 (-0.2386324E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -76185.83176165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95708477 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00720349 eigenvalues EBANDS = -1930.33050451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.58864230 eV energy without entropy = 4236.59584579 energy(sigma->0) = 4236.59104346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4666659E+04 (-0.4567997E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -76185.83176165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95708477 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162369 eigenvalues EBANDS = -6597.00879652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.07082254 eV energy without entropy = -430.08244623 energy(sigma->0) = -430.07469710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129475E+03 (-0.5107920E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -76185.83176165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95708477 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17687412 eigenvalues EBANDS = -7110.12154366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.01831924 eV energy without entropy = -943.19519337 energy(sigma->0) = -943.07727728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1216970E+02 (-0.1212493E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -76185.83176165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95708477 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18151781 eigenvalues EBANDS = -7122.29588257 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18801446 eV energy without entropy = -955.36953227 energy(sigma->0) = -955.24852040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3993017E+00 (-0.3987806E+00) number of electron 560.0000343 magnetization augmentation part 51.8879637 magnetization Broyden mixing: rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01 rms(prec ) = 0.84375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -76185.83176165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95708477 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18114534 eigenvalues EBANDS = -7122.69481179 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58731616 eV energy without entropy = -955.76846149 energy(sigma->0) = -955.64769793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079732E+03 (-0.4715491E+02) number of electron 560.0000283 magnetization augmentation part 42.2497847 magnetization Broyden mixing: rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -77513.22927755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.80658945 PAW double counting = 45890.31494294 -45493.68566055 entropy T*S EENTRO = 0.06646106 eigenvalues EBANDS = -5747.34543384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61409672 eV energy without entropy = -847.68055778 energy(sigma->0) = -847.63625041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6118173E+00 (-0.1490033E+01) number of electron 560.0000283 magnetization augmentation part 41.5642232 magnetization Broyden mixing: rms(total) = 0.14803E+01 rms(broyden)= 0.14800E+01 rms(prec ) = 0.15099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -77731.14688443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.95542190 PAW double counting = 65474.29737985 -65077.34624056 entropy T*S EENTRO = 0.09692486 eigenvalues EBANDS = -5540.31716278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00227941 eV energy without entropy = -847.09920426 energy(sigma->0) = -847.03458769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3240668E+00 (-0.1778013E+00) number of electron 560.0000286 magnetization augmentation part 41.7844992 magnetization Broyden mixing: rms(total) = 0.60240E+00 rms(broyden)= 0.60232E+00 rms(prec ) = 0.62167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 1.0767 1.0767 2.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -77844.97340596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01135708 PAW double counting = 75894.80253579 -75497.87533114 entropy T*S EENTRO = 0.04456154 eigenvalues EBANDS = -5430.14621169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67821262 eV energy without entropy = -846.72277417 energy(sigma->0) = -846.69306647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.9507397E-01 (-0.8087686E-01) number of electron 560.0000285 magnetization augmentation part 41.7055637 magnetization Broyden mixing: rms(total) = 0.15019E+00 rms(broyden)= 0.14991E+00 rms(prec ) = 0.16707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.4680 1.1263 1.1263 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -77964.52243323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15751106 PAW double counting = 82710.39696731 -82314.03237002 entropy T*S EENTRO = 0.08331907 eigenvalues EBANDS = -5315.12441460 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58313865 eV energy without entropy = -846.66645772 energy(sigma->0) = -846.61091167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.4239808E-01 (-0.1949565E-01) number of electron 560.0000287 magnetization augmentation part 41.6773450 magnetization Broyden mixing: rms(total) = 0.13394E+00 rms(broyden)= 0.13349E+00 rms(prec ) = 0.14961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 2.5286 1.1442 1.1442 0.6959 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -77989.83593757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11284148 PAW double counting = 83107.53116807 -82711.17794024 entropy T*S EENTRO = 0.13065889 eigenvalues EBANDS = -5290.75981297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54074057 eV energy without entropy = -846.67139947 energy(sigma->0) = -846.58429354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.3664748E-02 (-0.1587340E-01) number of electron 560.0000284 magnetization augmentation part 41.6767038 magnetization Broyden mixing: rms(total) = 0.90880E-01 rms(broyden)= 0.90190E-01 rms(prec ) = 0.11141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 2.5507 1.5155 1.0279 0.9173 0.9173 0.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78003.32896209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33197712 PAW double counting = 83152.46548225 -82756.08667209 entropy T*S EENTRO = 0.13143810 eigenvalues EBANDS = -5277.50862089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53707583 eV energy without entropy = -846.66851393 energy(sigma->0) = -846.58088853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.1017532E-01 (-0.1147989E-01) number of electron 560.0000285 magnetization augmentation part 41.6765765 magnetization Broyden mixing: rms(total) = 0.95833E-01 rms(broyden)= 0.95197E-01 rms(prec ) = 0.11259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.5569 1.4517 1.0475 0.8288 0.8288 0.5473 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78014.73887902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50876518 PAW double counting = 82851.04148067 -82454.59387620 entropy T*S EENTRO = 0.13594257 eigenvalues EBANDS = -5266.33861546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52690050 eV energy without entropy = -846.66284308 energy(sigma->0) = -846.57221469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.1054729E-01 (-0.5605863E-02) number of electron 560.0000284 magnetization augmentation part 41.6721168 magnetization Broyden mixing: rms(total) = 0.40733E-01 rms(broyden)= 0.40281E-01 rms(prec ) = 0.51437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 2.5504 1.9427 0.9322 0.9322 0.7205 0.7205 0.7276 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78019.48416510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54363627 PAW double counting = 82849.32843459 -82452.87769672 entropy T*S EENTRO = 0.14185966 eigenvalues EBANDS = -5261.62670369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51635321 eV energy without entropy = -846.65821287 energy(sigma->0) = -846.56363977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.3009152E-02 (-0.1683072E-02) number of electron 560.0000285 magnetization augmentation part 41.6738213 magnetization Broyden mixing: rms(total) = 0.35190E-01 rms(broyden)= 0.35013E-01 rms(prec ) = 0.46921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 2.5313 2.2726 1.0009 1.0009 0.8917 0.8917 0.5571 0.5571 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78033.57051816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64839700 PAW double counting = 82569.17405969 -82172.65564568 entropy T*S EENTRO = 0.14457171 eigenvalues EBANDS = -5247.71249038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51334406 eV energy without entropy = -846.65791577 energy(sigma->0) = -846.56153463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.2050145E-02 (-0.9613809E-03) number of electron 560.0000285 magnetization augmentation part 41.6724186 magnetization Broyden mixing: rms(total) = 0.22429E-01 rms(broyden)= 0.22351E-01 rms(prec ) = 0.31981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 2.5658 2.4811 1.0655 1.0655 0.8588 0.7964 0.7964 0.5170 0.5170 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78044.08132450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71164337 PAW double counting = 82453.95152382 -82057.40351077 entropy T*S EENTRO = 0.14656165 eigenvalues EBANDS = -5237.29446925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51129392 eV energy without entropy = -846.65785556 energy(sigma->0) = -846.56014780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1707991E-04 (-0.4671396E-03) number of electron 560.0000285 magnetization augmentation part 41.6734893 magnetization Broyden mixing: rms(total) = 0.16319E-01 rms(broyden)= 0.16203E-01 rms(prec ) = 0.23578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.6730 2.5934 1.0450 1.0450 1.0833 1.0833 0.6218 0.6218 0.6148 0.4409 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78053.01786767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75319998 PAW double counting = 82398.66144686 -82002.09312507 entropy T*S EENTRO = 0.14757412 eigenvalues EBANDS = -5228.42078683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51127684 eV energy without entropy = -846.65885096 energy(sigma->0) = -846.56046821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) :-0.1307080E-02 (-0.3302553E-03) number of electron 560.0000285 magnetization augmentation part 41.6732002 magnetization Broyden mixing: rms(total) = 0.18998E-01 rms(broyden)= 0.18912E-01 rms(prec ) = 0.26580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 2.8116 2.4942 1.1957 1.1957 1.0496 1.0496 0.9037 0.5732 0.5732 0.4688 0.2820 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78060.52173458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78306143 PAW double counting = 82375.79866082 -81979.21893556 entropy T*S EENTRO = 0.14929793 eigenvalues EBANDS = -5220.96121571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51258392 eV energy without entropy = -846.66188185 energy(sigma->0) = -846.56234990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.1633083E-02 (-0.3774908E-03) number of electron 560.0000285 magnetization augmentation part 41.6737084 magnetization Broyden mixing: rms(total) = 0.16519E-01 rms(broyden)= 0.16380E-01 rms(prec ) = 0.21329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 3.0662 2.5652 1.7578 1.0983 1.0983 1.0854 0.8090 0.8090 0.5469 0.5469 0.4233 0.2854 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78067.18171594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80729712 PAW double counting = 82399.65033100 -82003.06721889 entropy T*S EENTRO = 0.14868802 eigenvalues EBANDS = -5214.32988007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51421700 eV energy without entropy = -846.66290502 energy(sigma->0) = -846.56377968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3132804E-02 (-0.3030907E-03) number of electron 560.0000285 magnetization augmentation part 41.6729553 magnetization Broyden mixing: rms(total) = 0.79954E-02 rms(broyden)= 0.78672E-02 rms(prec ) = 0.10515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 3.5174 2.5999 1.9947 1.0954 1.0954 1.0451 0.9367 0.9367 0.5873 0.5873 0.5990 0.4394 0.2777 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78076.17997818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83522884 PAW double counting = 82412.49707015 -82015.91017930 entropy T*S EENTRO = 0.15041012 eigenvalues EBANDS = -5205.36818320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51734980 eV energy without entropy = -846.66775992 energy(sigma->0) = -846.56748651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2648449E-02 (-0.8530701E-04) number of electron 560.0000285 magnetization augmentation part 41.6721534 magnetization Broyden mixing: rms(total) = 0.55974E-02 rms(broyden)= 0.55852E-02 rms(prec ) = 0.73500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 4.4579 2.5988 2.2220 1.2682 1.2682 1.0896 0.9204 0.9204 0.7081 0.7081 0.5835 0.5835 0.4337 0.2790 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78081.47082896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85203483 PAW double counting = 82421.31387411 -82024.72795712 entropy T*S EENTRO = 0.15100708 eigenvalues EBANDS = -5200.09640995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51999825 eV energy without entropy = -846.67100533 energy(sigma->0) = -846.57033395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2615967E-02 (-0.3799646E-04) number of electron 560.0000285 magnetization augmentation part 41.6719770 magnetization Broyden mixing: rms(total) = 0.27682E-02 rms(broyden)= 0.27564E-02 rms(prec ) = 0.36073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 5.3960 2.6476 2.1597 1.6638 1.1148 1.1148 1.0070 1.0070 0.8124 0.8124 0.5817 0.5817 0.6173 0.4355 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78085.86169435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86067194 PAW double counting = 82442.06073757 -82045.47761938 entropy T*S EENTRO = 0.15117577 eigenvalues EBANDS = -5195.71416753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52261422 eV energy without entropy = -846.67379000 energy(sigma->0) = -846.57300615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.9592297E-03 (-0.1164840E-04) number of electron 560.0000285 magnetization augmentation part 41.6717346 magnetization Broyden mixing: rms(total) = 0.21062E-02 rms(broyden)= 0.20984E-02 rms(prec ) = 0.26144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 5.6758 2.6819 2.3580 1.6002 1.0991 1.0991 0.9952 0.9952 0.8806 0.8806 0.5824 0.5824 0.6766 0.5893 0.4344 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78087.29410035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86222840 PAW double counting = 82443.35510378 -82046.77323184 entropy T*S EENTRO = 0.15109094 eigenvalues EBANDS = -5194.28294613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52357345 eV energy without entropy = -846.67466439 energy(sigma->0) = -846.57393710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2175 total energy-change (2. order) :-0.4847118E-03 (-0.3312607E-05) number of electron 560.0000285 magnetization augmentation part 41.6718479 magnetization Broyden mixing: rms(total) = 0.17331E-02 rms(broyden)= 0.17276E-02 rms(prec ) = 0.21537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 6.0746 2.7994 2.4914 1.8363 1.1596 1.1596 1.0202 1.0202 1.0098 0.8177 0.8177 0.5855 0.5855 0.7497 0.6690 0.4351 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78087.68009568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85985280 PAW double counting = 82449.80421431 -82053.22377400 entropy T*S EENTRO = 0.15091813 eigenvalues EBANDS = -5193.89345548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52405816 eV energy without entropy = -846.67497629 energy(sigma->0) = -846.57436421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.4639238E-03 (-0.3058485E-05) number of electron 560.0000285 magnetization augmentation part 41.6719673 magnetization Broyden mixing: rms(total) = 0.92208E-03 rms(broyden)= 0.91982E-03 rms(prec ) = 0.11731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 6.8027 2.8525 2.5509 2.0162 1.1166 1.1166 1.1726 1.1726 1.1720 0.8768 0.8768 0.5863 0.5863 0.7078 0.6476 0.6476 0.4350 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.05982578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85801326 PAW double counting = 82452.14270053 -82055.56325518 entropy T*S EENTRO = 0.15085055 eigenvalues EBANDS = -5193.51128723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52452209 eV energy without entropy = -846.67537263 energy(sigma->0) = -846.57480560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2121056E-03 (-0.1320408E-05) number of electron 560.0000285 magnetization augmentation part 41.6719484 magnetization Broyden mixing: rms(total) = 0.65694E-03 rms(broyden)= 0.65445E-03 rms(prec ) = 0.81399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 7.1467 3.1919 2.5758 1.9451 1.9451 1.0569 1.0569 1.1128 1.1128 0.8878 0.8878 0.7863 0.7255 0.7255 0.5857 0.5857 0.5594 0.4350 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.27045674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85802748 PAW double counting = 82450.74363487 -82054.16427660 entropy T*S EENTRO = 0.15077673 eigenvalues EBANDS = -5193.30072170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52473419 eV energy without entropy = -846.67551092 energy(sigma->0) = -846.57499310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1277344E-03 (-0.8529399E-06) number of electron 560.0000285 magnetization augmentation part 41.6719547 magnetization Broyden mixing: rms(total) = 0.49557E-03 rms(broyden)= 0.49328E-03 rms(prec ) = 0.63857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 7.5373 3.2878 2.6400 2.3000 1.7918 1.0569 1.0569 1.0742 1.0742 1.1049 1.1049 0.8325 0.8325 0.5865 0.5865 0.6509 0.6509 0.5438 0.4350 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.32809841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85742950 PAW double counting = 82450.04563530 -82053.46630981 entropy T*S EENTRO = 0.15069932 eigenvalues EBANDS = -5193.24249958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52486193 eV energy without entropy = -846.67556124 energy(sigma->0) = -846.57509503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4876780E-04 (-0.5415532E-06) number of electron 560.0000285 magnetization augmentation part 41.6719602 magnetization Broyden mixing: rms(total) = 0.35949E-03 rms(broyden)= 0.35713E-03 rms(prec ) = 0.41808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 7.6371 3.3519 2.5757 2.4612 1.7267 1.2110 1.2110 1.0944 1.0944 1.0002 1.0002 0.8884 0.8884 0.5867 0.5867 0.6766 0.6766 0.6542 0.4350 0.2789 0.2789 0.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.37675428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85777728 PAW double counting = 82448.42957724 -82051.84990422 entropy T*S EENTRO = 0.15069160 eigenvalues EBANDS = -5193.19458007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52491069 eV energy without entropy = -846.67560230 energy(sigma->0) = -846.57514123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1767649E-04 (-0.1678308E-06) number of electron 560.0000285 magnetization augmentation part 41.6719614 magnetization Broyden mixing: rms(total) = 0.27922E-03 rms(broyden)= 0.27908E-03 rms(prec ) = 0.32465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 7.6514 3.7205 2.5257 2.3999 2.3999 1.3526 1.3526 1.0212 1.0212 1.1378 1.1378 0.8842 0.8842 0.8201 0.8201 0.5865 0.5865 0.6551 0.6551 0.5214 0.4350 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.37315455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85772834 PAW double counting = 82447.89056894 -82051.31081819 entropy T*S EENTRO = 0.15067070 eigenvalues EBANDS = -5193.19820537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52492837 eV energy without entropy = -846.67559907 energy(sigma->0) = -846.57515194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1700785E-04 (-0.1674411E-06) number of electron 560.0000285 magnetization augmentation part 41.6719450 magnetization Broyden mixing: rms(total) = 0.96248E-04 rms(broyden)= 0.95147E-04 rms(prec ) = 0.11822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 7.9215 4.4897 2.6480 2.6480 2.1488 1.4835 1.2584 1.2584 1.0867 1.0867 0.9728 0.9728 0.8829 0.8829 0.8120 0.8120 0.5866 0.5866 0.6567 0.6567 0.4350 0.2789 0.2789 0.5205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.37224584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85793236 PAW double counting = 82447.79321165 -82051.21343726 entropy T*S EENTRO = 0.15064021 eigenvalues EBANDS = -5193.19932827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52494538 eV energy without entropy = -846.67558559 energy(sigma->0) = -846.57515878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4064146E-05 (-0.7867528E-07) number of electron 560.0000285 magnetization augmentation part 41.6719450 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.74111077 -Hartree energ DENC = -78088.38113941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85807147 PAW double counting = 82447.46870670 -82050.88885835 entropy T*S EENTRO = 0.15062776 eigenvalues EBANDS = -5193.19063936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52494944 eV energy without entropy = -846.67557720 energy(sigma->0) = -846.57515869 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0939 2 -90.1148 3 -90.1504 4 -89.9209 5 -89.9612 6 -90.1079 7 -90.2657 8 -90.0538 9 -90.0672 10 -89.6248 11 -89.9208 12 -90.2147 13 -90.1056 14 -90.0316 15 -90.2241 16 -90.0769 17 -90.9876 18 -89.9245 19 -90.1884 20 -90.0762 21 -90.2611 22 -90.0128 23 -90.0002 24 -90.5172 25 -89.9258 26 -90.3412 27 -90.0885 28 -91.1095 29 -90.6381 30 -90.4489 31 -90.2008 32 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-802.60598 -795.17521 -778.79873 -8.62203 -0.86610 -3.01513 augment 337.04659 331.20401 328.69716 -0.50054 0.28505 2.99133 Kinetic 10559.76006 10466.07622 10424.79271 -10.30737 2.96528 45.32647 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7022135 -25.7836056 -41.2448189 6.5799515 0.1596230 1.8110971 in kB -11.3093880 -18.5704263 -29.7062358 4.7391550 0.1149672 1.3044275 external PRESSURE = -19.8620167 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 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-.623E+01 -.536E+01 -.572E+00 0.294E-03 0.149E-03 0.969E-04 -.109E+02 -.124E+02 -.196E+03 0.137E+02 0.123E+02 0.204E+03 -.271E+01 0.138E+00 -.788E+01 -.666E-04 -.180E-04 0.150E-03 0.449E+02 -.655E+02 -.208E+03 -.476E+02 0.695E+02 0.215E+03 0.267E+01 -.388E+01 -.722E+01 -.596E-04 0.532E-04 0.108E-03 ----------------------------------------------------------------------------------------------- -.956E+02 -.787E+02 0.482E+02 0.497E-13 0.270E-12 0.108E-11 0.956E+02 0.787E+02 -.481E+02 0.435E-03 -.118E-02 -.133E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.051243 0.001184 0.049898 3.58959 1.21708 7.20073 -0.060635 -0.049474 0.028266 2.94597 0.86935 14.27058 -0.034260 -0.012163 0.032313 0.92656 3.88259 3.51145 -0.024888 -0.003207 0.085919 0.85831 3.73111 10.84176 -0.192683 0.294207 -0.669534 3.37277 3.62283 5.36114 0.018340 0.009655 0.076946 3.32812 3.39907 12.58115 0.007197 0.019261 -0.065078 1.20356 6.15965 8.95365 -0.038367 -0.160504 0.094204 3.64701 6.09212 7.18926 0.037692 0.018282 0.113524 3.05787 5.81473 14.36869 0.083157 0.130615 -0.107553 1.05408 8.74028 3.43899 0.016751 0.001292 0.094661 0.80825 8.54511 10.86511 0.156005 0.053292 -0.108838 3.45220 8.50379 5.35799 -0.001650 -0.043217 0.097561 3.30616 8.20961 12.61568 -0.000368 -0.153797 0.062155 6.03615 1.69686 9.06506 0.063281 -0.091684 -0.218048 8.42030 0.97298 7.22532 0.067711 0.004096 0.003135 7.88918 1.21720 14.47596 0.036717 -0.000861 -0.036677 5.76205 3.60490 3.48479 0.011669 0.020150 0.082379 5.79472 4.14746 10.80471 -0.209097 0.898369 -0.317726 8.20043 3.39586 5.38124 0.033499 -0.002559 0.100496 8.11399 3.45321 12.56135 0.003540 0.012163 0.042685 6.10805 6.62384 9.02796 -0.058918 -0.075774 0.121264 8.48264 5.90085 7.15209 -0.014795 0.031200 0.092495 7.92968 6.44106 15.32326 0.026963 -0.037183 0.040981 5.83325 8.48218 3.46283 -0.001407 0.013786 0.089066 5.69748 9.02149 10.85720 0.360304 -0.651795 0.524298 8.29882 8.29484 5.30974 0.010532 -0.017228 0.127620 8.13491 8.34905 12.78150 0.013988 0.090925 -0.012421 9.38887 3.80551 15.24656 0.038023 -0.011133 -0.014290 5.25721 2.17831 15.30208 0.005097 0.008118 0.008286 5.96335 4.81954 16.89877 0.126198 -0.076643 0.079898 0.64439 0.17696 2.42622 -0.011190 -0.009180 -0.033234 0.74100 0.30869 10.27768 -0.140171 0.052633 -0.165004 2.88448 2.37469 6.29324 -0.005406 0.042302 -0.022813 2.96591 1.82398 12.93484 0.014230 -0.015458 0.006614 1.45151 2.64674 2.52576 0.005947 0.007660 -0.042037 1.46876 2.72366 9.72716 -0.033673 -0.082123 -0.059576 4.02164 4.79926 6.28100 0.008433 -0.111367 -0.061444 3.41814 4.29516 13.94046 -0.004344 0.004570 0.035747 4.47974 3.03892 4.31776 0.056874 -0.021428 -0.052498 4.31661 3.68215 11.26569 -0.481207 -0.693015 1.310687 2.11706 4.27240 4.55941 -0.072558 0.018779 -0.056125 1.87846 3.95220 12.04686 -0.014664 -0.017465 -0.007557 2.55190 0.71329 8.35220 0.041591 0.002238 -0.030907 1.45555 0.71592 14.91725 0.002131 0.009697 -0.025109 0.08341 1.43866 7.87971 -0.020301 0.031629 -0.047778 8.72792 2.27532 15.42705 -0.037160 0.001432 0.001217 0.44175 5.09899 2.57529 0.004272 -0.002168 -0.019601 0.63773 5.16482 10.10864 -0.232277 0.109714 -0.321455 2.95125 7.26048 6.28911 -0.025038 0.084504 -0.070154 3.59109 6.69572 13.09174 -0.050101 0.003314 0.086032 1.56248 7.45987 2.50371 0.001880 -0.012751 -0.034274 1.35048 7.61258 9.66019 -0.018545 0.092443 0.105230 4.05657 9.69745 6.29069 0.016951 -0.063280 -0.045075 3.63518 9.19737 13.87046 -0.007201 -0.012264 -0.018057 4.59099 7.91576 4.35308 0.063105 0.008347 -0.045836 4.23281 8.50859 11.33557 0.397236 0.282787 -0.476589 2.22236 9.13945 4.50719 -0.070156 0.020852 -0.058045 1.76068 8.48819 12.18099 0.050714 -0.016686 0.044134 2.64685 5.65476 8.40204 0.016525 0.022767 -0.052571 0.22681 6.28753 7.66557 0.011690 0.047806 -0.047674 9.03813 5.30783 15.88754 0.026665 -0.033633 -0.000754 5.38392 9.65427 2.45359 0.028590 -0.019032 -0.029337 5.55520 0.81078 10.34841 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2.52386 0.009437 0.001814 -0.031049 6.26555 8.12359 9.63228 -0.017548 0.118828 -0.051162 8.61515 9.23336 6.60173 0.006623 -0.074400 -0.061237 8.58167 9.55083 13.93265 0.002333 -0.012104 -0.022939 9.54610 8.16156 4.28925 0.094297 -0.005238 -0.074188 9.07397 8.10290 11.39116 -0.994926 0.236988 2.083496 7.02883 8.89158 4.49465 -0.085639 0.052910 -0.077417 6.70248 8.85295 12.16935 -0.014775 0.002843 -0.009617 7.51065 6.08997 8.43386 0.003598 -0.015721 -0.031981 6.50502 5.69102 15.59948 -0.029575 -0.076648 0.038774 5.01577 6.66898 7.83504 -0.035314 0.015484 -0.084973 3.91460 6.00648 15.73418 0.037971 -0.011474 -0.208137 5.41852 3.36219 16.37999 0.081927 0.058257 0.040646 5.26156 2.71177 13.73897 -0.005238 0.041705 -0.079843 8.16077 7.65945 16.39921 0.046613 0.024439 0.032047 1.17479 3.59739 15.75294 -0.054859 0.009120 -0.013669 1.51884 6.32325 14.57780 -0.034062 -0.005585 -0.023439 7.22747 4.41477 17.90213 0.057458 0.076476 -0.071960 4.91157 5.59286 17.92691 0.053424 -0.030908 -0.085167 0.95210 1.12076 2.52247 -0.001058 -0.003461 0.005167 1.89314 2.93082 1.70904 0.006676 -0.012030 0.018431 0.88183 5.99330 2.57623 -0.000588 -0.007400 0.010521 1.99364 7.70856 1.66965 0.000923 -0.009738 0.034012 5.71907 0.84666 2.54068 0.000942 -0.012849 -0.012532 6.66177 2.60193 1.68657 0.001503 -0.006174 0.023362 5.72170 5.71592 2.54705 0.005328 -0.006244 0.007923 6.71525 7.45201 1.67072 0.007559 -0.012676 0.030356 5.95666 2.27788 13.19448 0.037388 0.019990 -0.013073 0.77236 0.15909 14.49372 0.009676 0.011946 -0.011401 7.54429 8.40854 16.34915 0.007575 0.031015 0.010555 1.44350 2.65591 15.78418 0.002077 0.012648 -0.000932 1.04678 6.02594 15.37920 -0.046348 0.020459 -0.009012 7.94698 5.06861 17.95508 -0.000090 -0.124883 -0.019957 5.24876 5.56358 18.83670 0.037324 -0.047047 0.081823 3.58657 6.45029 16.52321 -0.120914 0.129919 0.209218 ----------------------------------------------------------------------------------- total drift: 0.033749 -0.039738 0.063830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5249494425 eV energy without entropy= -846.6755771993 energy(sigma->0) = -846.57515869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.500 2.112 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.475 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.621 0.986 0.519 2.126 13 0.619 0.974 0.508 2.102 14 0.628 0.999 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.462 2.016 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.423 1.903 29 0.622 0.951 0.469 2.042 30 0.624 0.972 0.493 2.089 31 0.617 0.937 0.460 2.014 32 1.239 2.973 0.009 4.220 33 1.232 3.000 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.973 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.998 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.988 0.006 4.233 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.982 0.007 4.230 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.237 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.953 0.006 4.200 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.953 0.006 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.945 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.196 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.972 0.006 4.217 93 1.230 3.008 0.005 4.243 94 1.240 2.988 0.010 4.238 95 1.228 3.000 0.004 4.232 96 1.246 2.979 0.011 4.235 97 1.244 2.955 0.011 4.209 98 1.246 2.956 0.011 4.213 99 1.245 2.961 0.010 4.216 100 1.245 2.950 0.011 4.205 101 1.247 2.946 0.011 4.205 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.155 0.006 0.000 0.161 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.14 239.29 16.10 363.52 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1082.337 User time (sec): 870.102 System time (sec): 212.235 Elapsed time (sec): 1082.959 Maximum memory used (kb): 950380. Average memory used (kb): N/A Minor page faults: 333563 Major page faults: 0 Voluntary context switches: 25125